4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine

C37H34N4O2S — CID 11664367

IUPAC4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C37H34N4O2S/c1-42-26-29-15-7-11-19-35(29)44-34-18-10-6-14-28(34)24-38-37-39-33-17-9-8-16-32(33)36(40-37)41(25-27-12-4-3-5-13-27)30-20-22-31(43-2)23-21-30/h3-23H,24-26H2,1-2H3,(H,38,39,40)
InChIKeyYCLKRKHOHGCIDU-UHFFFAOYSA-N
MW598.77 g/mol
LogP8.89
Rot. Bonds12

About 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine

4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine (PubChem CID 11664367) has the molecular formula C37H34N4O2S and a molecular weight of 598.77 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
PubChem CID11664367
Molecular FormulaC37H34N4O2S
Molecular Weight598.77 g/mol
Exact Mass598.24
IUPAC Name4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1
InChIInChI=1S/C37H34N4O2S/c1-42-26-29-15-7-11-19-35(29)44-34-18-10-6-14-28(34)24-38-37-39-33-17-9-8-16-32(33)36(40-37)41(25-27-12-4-3-5-13-27)30-20-22-31(43-2)23-21-30/h3-23H,24-26H2,1-2H3,(H,38,39,40)
InChIKeyYCLKRKHOHGCIDU-UHFFFAOYSA-N
XLogP8.89
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine (CID 11664367) is 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine is COCc1ccccc1Sc1ccccc1CNc1nc(N(Cc2ccccc2)c2ccc(OC)cc2)c2ccccc2n1.
What is the InChIKey of 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
The InChIKey is YCLKRKHOHGCIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O2S/c1-42-26-29-15-7-11-19-35(29)44-34-18-10-6-14-28(34)24-38-37-39-33-17-9-8-16-32(33)36(40-37)41(25-27-12-4-3-5-13-27)30-20-22-31(43-2)23-21-30/h3-23H,24-26H2,1-2H3,(H,38,39,40).
What are the key properties of 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine?
4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine has a molecular weight of 598.77 g/mol, XLogP of 8.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 11664367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).